2-[(2R)-4-(2-cyclohexylethyl)-3-oxo-7-(4-piperidin-4-ylpiperidine-1-carbonyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid

C30H44N4O4 — CID 57155722

About 2-[(2R)-4-(2-cyclohexylethyl)-3-oxo-7-(4-piperidin-4-ylpiperidine-1-carbonyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid

2-[(2R)-4-(2-cyclohexylethyl)-3-oxo-7-(4-piperidin-4-ylpiperidine-1-carbonyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid (PubChem CID 57155722) has the molecular formula C30H44N4O4 and a molecular weight of 524.71 g/mol. Its IUPAC name is 2-[(2R)-4-(2-cyclohexylethyl)-3-oxo-7-(4-piperidin-4-ylpiperidine-1-carbonyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2R)-4-(2-cyclohexylethyl)-3-oxo-7-(4-piperidin-4-ylpiperidine-1-carbonyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
• PubChem CID: 57155722
• Molecular Formula: C30H44N4O4
• Molecular Weight: 524.71 g/mol
• Exact Mass: 524.34
• IUPAC Name: 2-[(2R)-4-(2-cyclohexylethyl)-3-oxo-7-(4-piperidin-4-ylpiperidine-1-carbonyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
• SMILES: O=C(O)C[C@H]1Nc2ccc(C(=O)N3CCC(C4CCNCC4)CC3)cc2CN(CCC2CCCCC2)C1=O
• InChI: InChI=1S/C30H44N4O4/c35-28(36)19-27-30(38)34(15-10-21-4-2-1-3-5-21)20-25-18-24(6-7-26(25)32-27)29(37)33-16-11-23(12-17-33)22-8-13-31-14-9-22/h6-7,18,21-23,27,31-32H,1-5,8-17,19-20H2,(H,35,36)/t27-/m1/s1
• InChIKey: NMOGDZIILHHCLN-HHHXNRCGSA-N
• XLogP: 4.11
• TPSA: 101.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.71
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-(2-cyclohexylethyl)-3-oxo-7-(4-piperidin-4-ylpiperidine-1-carbonyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?

The IUPAC name of 2-[(2R)-4-(2-cyclohexylethyl)-3-oxo-7-(4-piperidin-4-ylpiperidine-1-carbonyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid (CID 57155722) is 2-[(2R)-4-(2-cyclohexylethyl)-3-oxo-7-(4-piperidin-4-ylpiperidine-1-carbonyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid.

What is the SMILES notation for 2-[(2R)-4-(2-cyclohexylethyl)-3-oxo-7-(4-piperidin-4-ylpiperidine-1-carbonyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?

The canonical SMILES for 2-[(2R)-4-(2-cyclohexylethyl)-3-oxo-7-(4-piperidin-4-ylpiperidine-1-carbonyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is O=C(O)C[C@H]1Nc2ccc(C(=O)N3CCC(C4CCNCC4)CC3)cc2CN(CCC2CCCCC2)C1=O.

What is the InChIKey of 2-[(2R)-4-(2-cyclohexylethyl)-3-oxo-7-(4-piperidin-4-ylpiperidine-1-carbonyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?

The InChIKey is NMOGDZIILHHCLN-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H44N4O4/c35-28(36)19-27-30(38)34(15-10-21-4-2-1-3-5-21)20-25-18-24(6-7-26(25)32-27)29(37)33-16-11-23(12-17-33)22-8-13-31-14-9-22/h6-7,18,21-23,27,31-32H,1-5,8-17,19-20H2,(H,35,36)/t27-/m1/s1.

What are the key properties of 2-[(2R)-4-(2-cyclohexylethyl)-3-oxo-7-(4-piperidin-4-ylpiperidine-1-carbonyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?

2-[(2R)-4-(2-cyclohexylethyl)-3-oxo-7-(4-piperidin-4-ylpiperidine-1-carbonyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid has a molecular weight of 524.71 g/mol, XLogP of 4.11, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-4-(2-cyclohexylethyl)-3-oxo-7-(4-piperidin-4-ylpiperidine-1-carbonyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is sourced from PubChem (CID 57155722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).